Chem
J-GLOBAL ID：200907056834473742   Nikkaji number：J1.959.049F

Swietenialide B

スウィーテニアリドB
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C41H54O17
Molecular formula furigana： C41-H54-O17
Molecular weight： 818.866
InChI： InChI=1S/C41H54O17/c1-12-21(3)29(46)53-30-32(5)20-36(47)34(7,24(32)16-26(44)48-9)40-25(43)17-33(6,28(52-22(4)42)23-14-15-51-19-23)37(18-27(45)49-10)41(40,57-35(8,55-37)56-40)31-39(30,36)58-38(13-2,50-11)54-31/h12,14-15,19,24-25,28,30-31,43,47H,13,16-18,20H2,1-11H3/b21-12+/t24-,25+,28-,30-,31+,32+,33-,34+,35?,36+,37-,38+,39-,40-,41-/m0/s1
InChI key： UHYLXNDBODUIRM-RLARVRPKSA-N
SMILES： CC[C@@]1(OC)O[C@@H]2[C@@]3(O1)[C@@H](OC(=O)/C(=C/C)/C)[C@]1(C)C[C@@]3(O)[C@@](C)([C@H]1CC(=O)OC)[C@]13OC4(C)O[C@](CC(=O)OC)([C@@]21O4)[C@@](C)(C[C@H]3O)[C@@H](OC(=O)C)c1ccoc1
Systematic name  (3)：
  • (1S,2S,3R,5R,7S,8R,10R,11S,12R,13R,17S,19R,21S)-5-メトキシ-5-エチル-8,19-ジヒドロキシ-10,12,15,17-テトラメチル-17-[(S)-アセトキシ(3-フリル)メチル]-21-[[(E)-2-メチル-2-ブテノイル]オキシ]-4,6,14,16,20-ペンタオキサヘプタシクロ[11.3.3.12,15.17,10.02,13.03,7.08,12]ヘニコサン-1,11-ビス(酢酸メチル)
  • (1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-(アセチルオキシ)(フラン-3-イル)メチル]-9-エチル-3,19-ジヒドロキシ-9-メトキシ-16,21-ビス(2-メトキシ-2-オキソエチル)-2,5,14,17-テトラメチル-8,10,13,15,20-ペンタオキサヘプタシクロ[12.5.1.12,5.01,12.03,7.07,11.012,16]ヘンイコサン-6-イル (2E)-2-メチルブタ-2-エノアート
  • (1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-(acetyloxy)(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl (2E)-2-methylbut-2-enoate
Other name (3)：
  • (1S,2S,3R,5R,7S,8R,10R,11S,12R,13R,17S,19R,21S)-5-Methoxy-5-ethyl-8,19-dihydroxy-10,12,15,17-tetramethyl-17-[(S)-acetoxy(3-furyl)methyl]-21-[[(E)-2-methyl-2-butenoyl]oxy]-4,6,14,16,20-pentaoxaheptacyclo[11.3.3.12,15.17,10.02,13.03,7.08,12]henicosane-1,11-bis(acetic acid methyl) ester
  • スウィーテニアリドB
  • Swietenialide B
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